4-(difluoromethoxy)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3-methoxybenzamide

C21H22F2N4O3 — CID 78806598

IUPAC4-(difluoromethoxy)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3-methoxybenzamide
SMILESCOc1cc(C(=O)Nc2ccnn2Cc2ccc(N(C)C)cc2)ccc1OC(F)F
InChIInChI=1S/C21H22F2N4O3/c1-26(2)16-7-4-14(5-8-16)13-27-19(10-11-24-27)25-20(28)15-6-9-17(30-21(22)23)18(12-15)29-3/h4-12,21H,13H2,1-3H3,(H,25,28)
InChIKeyCFBPOKOWUCGXKC-UHFFFAOYSA-N
MW416.43 g/mol
LogP3.86
Rot. Bonds8

About 4-(difluoromethoxy)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3-methoxybenzamide

4-(difluoromethoxy)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3-methoxybenzamide (PubChem CID 78806598) has the molecular formula C21H22F2N4O3 and a molecular weight of 416.43 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3-methoxybenzamide.

Molecular Properties

Compound Name4-(difluoromethoxy)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3-methoxybenzamide
PubChem CID78806598
Molecular FormulaC21H22F2N4O3
Molecular Weight416.43 g/mol
Exact Mass416.17
IUPAC Name4-(difluoromethoxy)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3-methoxybenzamide
SMILESCOc1cc(C(=O)Nc2ccnn2Cc2ccc(N(C)C)cc2)ccc1OC(F)F
InChIInChI=1S/C21H22F2N4O3/c1-26(2)16-7-4-14(5-8-16)13-27-19(10-11-24-27)25-20(28)15-6-9-17(30-21(22)23)18(12-15)29-3/h4-12,21H,13H2,1-3H3,(H,25,28)
InChIKeyCFBPOKOWUCGXKC-UHFFFAOYSA-N
XLogP3.86
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(2-benzylpyrazol-3-yl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 8622969
N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2,4-dimethylbenzamide
CID 86906690
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-(difluoromethoxy)-3-methoxybenzamide
CID 19409168
N-[3-chloro-4-(difluoromethoxy)phenyl]-4-(dimethylamino)benzamide
CID 24576004
4-(difluoromethoxy)-3-methoxy-N-pyridin-4-ylbenzamide
CID 3461577
6-chloro-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 78810846
4-(difluoromethoxy)-N-[2-[[2-(dimethylamino)-4-pyridinyl]methylamino]-2-oxoethyl]-3-methoxybenzamide
CID 55637064
N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-(2-hydroxyphenoxy)acetamide
CID 78806525
4-(difluoromethoxy)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-ethoxybenzamide
CID 9261772
2-chloro-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-5-methylsulfonylbenzamide
CID 78806729
4-(4-acetylphenoxy)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]butanamide
CID 78806576
4-(difluoromethoxy)-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-3-methoxybenzamide
CID 4864770

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3-methoxybenzamide?
The IUPAC name of 4-(difluoromethoxy)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3-methoxybenzamide (CID 78806598) is 4-(difluoromethoxy)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3-methoxybenzamide.
What is the SMILES notation for 4-(difluoromethoxy)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3-methoxybenzamide?
The canonical SMILES for 4-(difluoromethoxy)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3-methoxybenzamide is COc1cc(C(=O)Nc2ccnn2Cc2ccc(N(C)C)cc2)ccc1OC(F)F.
What is the InChIKey of 4-(difluoromethoxy)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3-methoxybenzamide?
The InChIKey is CFBPOKOWUCGXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O3/c1-26(2)16-7-4-14(5-8-16)13-27-19(10-11-24-27)25-20(28)15-6-9-17(30-21(22)23)18(12-15)29-3/h4-12,21H,13H2,1-3H3,(H,25,28).
What are the key properties of 4-(difluoromethoxy)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3-methoxybenzamide?
4-(difluoromethoxy)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3-methoxybenzamide has a molecular weight of 416.43 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3-methoxybenzamide is sourced from PubChem (CID 78806598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).